LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***

units            metal
boundary         p p p

lattice          fcc 4.0495
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000

region           box block -10 10 -10 10 -10 10
create_box       2 box
Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
  1 by 2 by 2 MPI processor grid
create_atoms     1 box
Created 32000 atoms
  create_atoms CPU = 0.001 seconds

pair_style	 eam/alloy
pair_coeff	 * * ../../../../potentials/AlCu.eam.alloy Al Cu
Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01

mass             1 26.982
mass             2 63.546

velocity         all create 300 42534 mom yes rot yes

set              atom 1 type 2
Setting atom values ...
  1 settings made for type
group            pka id 1
1 atoms in group pka
velocity         pka set 1120 1620 400

fix              1 all nve
fix              2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix              3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8

thermo           5
thermo_style     custom step dt time temp pe ke f_3
thermo_modify    lost warn flush yes

#dump             0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify      0 first yes

run              100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes
Step Dt Time Temp PotEng KinEng f_3 
       0 2.4879625e-05            0    53029.167   -106186.96       219339            0 
       5 2.4881895e-05 0.00012440247    53019.542    -106184.2    219299.18    36.968257 
      10 1.0341742e-05 0.00021830123    53006.803   -106159.67    219246.49    64.866388 
      15 5.6752732e-06 0.00025836298     52996.09   -106127.26    219202.18     76.76618 
      20 4.0862174e-06 0.00028301112    52987.566   -106099.31    219166.93    84.086114 
      25 3.3676848e-06 0.00030179899     52980.99   -106077.67    219139.73    89.664821 
      30 3.021773e-06 0.00031783944    52976.302   -106063.02    219120.33    94.427181 
      35 2.8935472e-06 0.00033261879    52973.489   -106055.77     219108.7    98.814784 
      40 2.9393606e-06 0.00034710883    52972.541   -106056.15    219104.78    103.11632 
      45 3.1821803e-06 0.00036219854    52973.425   -106064.29    219108.43    107.59586 
      50 3.7436309e-06 0.00037905755    52976.071   -106080.26    219119.38    112.60079 
      55 5.0681667e-06 0.0003999252    52980.343   -106104.15    219137.05    118.79618 
      60 1.0187808e-05 0.00043197649    52985.861   -106136.51    219159.87     128.3128 
      65 1.8643099e-05 0.00052944037    52985.278   -106162.53    219157.46    157.25436 
      70 1.8445045e-05 0.00060999223    52977.928   -106155.89    219127.06    181.17146 
      75 2.4893021e-05 0.00072688076    52972.393   -106168.08    219104.17     215.8731 
      80 7.3916674e-06 0.0008114874    52959.382    -106139.9    219050.35    240.98764 
      85 4.1550998e-06 0.00084037284     52948.08   -106101.75     219003.6    249.55971 
      90 2.976545e-06 0.00085843108    52938.032   -106065.55    218962.04    254.91754 
      95 2.3728646e-06 0.00087196913    52929.045   -106032.38    218924.87    258.93348 
     100 2.0139362e-06 0.00088304819    52921.106   -106002.82    218892.03    262.21943 
Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms

Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2127     | 2.2257     | 2.2399     |   0.8 | 90.59
Neigh   | 0.095856   | 0.097842   | 0.10197    |   0.8 |  3.98
Comm    | 0.03626    | 0.054908   | 0.069787   |   6.3 |  2.23
Output  | 0.00088538 | 0.0011005  | 0.0017236  |   1.1 |  0.04
Modify  | 0.072449   | 0.072553   | 0.072611   |   0.0 |  2.95
Other   |            | 0.004684   |            |       |  0.19

Nlocal:        8000.00 ave        8033 max        7977 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost:        12605.0 ave       12628 max       12572 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs:       703998.0 ave      706570 max      702282 min
Histogram: 1 1 0 0 1 0 0 0 0 1

Total # of neighbors = 2815992
Ave neighs/atom = 87.999750
Neighbor list builds = 5
Dangerous builds = 3

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
